CID 2806434

Maybridge1_003066

Structural Information

Molecular Formula
C16H19N3OS
SMILES
CC1=CC(=C(C=C1)NC(=S)C(C#N)C(=O)N2CCCC2)C
InChI
InChI=1S/C16H19N3OS/c1-11-5-6-14(12(2)9-11)18-15(21)13(10-17)16(20)19-7-3-4-8-19/h5-6,9,13H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKey
BGFSBVZAGBHONE-UHFFFAOYSA-N
Compound name
2-cyano-N-(2,4-dimethylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.12488 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.132156 179.1
[M+Na]+ 324.114098 186.3
[M-H]- 300.117604 183.3
[M+NH4]+ 319.158703 193.0
[M+K]+ 340.088038 181.4
[M+H-H2O]+ 284.122140 164.8
[M+HCOO]- 346.123081 189.6
[M+CH3COO]- 360.138731 214.6
[M+Na-2H]- 322.099546 174.6
[M]+ 301.12433142 172.7
[M]- 301.12542858 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.